ContaminantDB: Hv-NCC-1

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 03:19:22 UTC

Update Date

2016-11-09 01:19:27 UTC

Accession Number

CHEM032343

Identification

Common Name

Hv-NCC-1

Class

Small Molecule

Description

So-NCC-2 is found in brassicas. So-NCC-2 is isolated from spinach.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(5-{[4-(1,2-dihydroxyethyl)-5-hydroxy-3-methyl-2H-pyrrol-2-yl]methyl}-2-(2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrol-6-yl)-4-methyl-1H-pyrrol-3-yl)propanoate	HMDB

Chemical Formula

C₃₅H₄₂N₄O₁₀

Average Molecular Mass

678.729 g/mol

Monoisotopic Mass

678.290 g/mol

CAS Registry Number

135972-64-4

IUPAC Name

3-(5-{[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-2-(2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrol-6-yl)-4-methyl-1H-pyrrol-3-yl)propanoic acid

Traditional Name

3-(5-{[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl}-2-(2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrol-6-yl)-4-methyl-1H-pyrrol-3-yl)propanoic acid

SMILES

COC(=O)C1C(C2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C(O)CO)=C3C)N2)C2=C(C(C)=C(CC3=C(CCO)C(C)=C(N3)C=O)N2)C1=O

InChI Identifier

InChI=1S/C35H42N4O10/c1-14-18(8-9-40)23(36-24(14)12-41)11-21-17(4)28-32(38-21)29(30(33(28)46)35(48)49-5)31-19(6-7-26(44)45)15(2)20(37-31)10-22-16(3)27(25(43)13-42)34(47)39-22/h12,22,25,29-30,36-38,40,42-43H,6-11,13H2,1-5H3,(H,39,47)(H,44,45)

InChI Key

INOJDBSSBUQCKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Not Available

Direct Parent

Tetrapyrroles and derivatives

Alternative Parents

Substituents

Tetrapyrrole skeleton
Aryl ketone
Aryl alkyl ketone
Aryl-aldehyde
Dicarboxylic acid or derivatives
Substituted pyrrole
1,3-dicarbonyl compound
Vinylogous amide
Heteroaromatic compound
Methyl ester
Pyrroline
Pyrrole
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Lactam
Azacycle
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Primary alcohol
Alcohol
Aldehyde
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.054 g/L	ALOGPS
logP	1.83	ALOGPS
logP	0.44	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.9 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	180.96 m³·mol⁻¹	ChemAxon
Polarizability	72.06 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_17) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-1000009000-b8213b2b358e243e6e1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ara-3000039000-cbdb3b5e483dfe971e9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4u-6010091000-61a26df1efc5f2ffe181	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000019000-abccbd7e6134941351ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ftr-0000059000-5192ffa2a6be2f2f6e93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00vi-1070279000-e32365c466a7a6caba5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fu-0000009000-0754641724bfa4e7f064	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03xu-1000009000-7782d1a382beea2d97f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w2l-4000294000-ac7adc241324c95a1367	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01tc-0000009000-88a4a1d6a638e94432a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gyo-0101009000-7f535161c5f470e416d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0040098000-4ffed281dfd391984c74	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0039005

FooDB ID

FDB019881

Phenol Explorer ID

Not Available

KNApSAcK ID

C00057036

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35014711

ChEBI ID

168498

PubChem Compound ID

15088501

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Hv-NCC-1 (CHEM032343)

Structure for CHEM032343: Hv-NCC-1